/CRN_T ts156

Title:	/CRN_T ts156
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334645
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts156
O	-1.314057	2.503190	0.429514
O	-0.955137	1.455781	-0.371351
O	-1.701647	1.658528	-1.572443
C	0.864018	0.223587	0.239598
C	0.193455	-0.978770	-0.231014
C	0.428739	1.329208	-0.599510
H	-2.094841	2.498775	-1.236848
H	1.870161	-0.044901	-0.178651
H	0.903716	2.308165	-0.508832
C	0.948671	0.458250	1.731977
H	1.275295	-0.412854	2.315864
H	-0.036788	0.802264	2.077892
H	1.648931	1.280311	1.923307
C	-0.156250	-2.064251	0.687910
H	0.654234	-2.277478	1.397461
H	-0.469500	-2.977131	0.168846
H	-1.002228	-1.704893	1.301312
C	-0.166275	-1.063153	-1.628089
H	0.439698	-0.278359	-2.146300
H	-1.170790	-0.626532	-1.780540
H	-0.159405	-2.089738	-2.020101

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.366482
O2	O3	1.428637
O2	C6	1.408258
O3	H7	0.986529
C4	C10	1.513085
C4	C6	1.454637
C4	H8	1.122204
C4	C5	1.454920
C5	C18	1.445110
C5	C14	1.464577
C6	H9	1.091871
C10	H12	1.099606
C10	H13	1.096702
C10	H11	1.098376
C14	H16	1.095858
C14	H17	1.105024
C14	H15	1.098095
C18	H20	1.105862
C18	H21	1.098907
C18	H19	1.118770

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208801.3922310108	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20880139223101E6	Eh
Nuclear Repulsion	NaN

Report data

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